6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C17H15Cl2I — CID 103210512

IUPAC6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESClc1cc(C(Cl)c2ccc3c(c2)CCCC3)ccc1I
InChIInChI=1S/C17H15Cl2I/c18-15-10-14(7-8-16(15)20)17(19)13-6-5-11-3-1-2-4-12(11)9-13/h5-10,17H,1-4H2
InChIKeyIAUKKYVBJMFMQO-UHFFFAOYSA-N
MW417.12 g/mol
LogP6.15
Rot. Bonds2

About 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene

6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 103210512) has the molecular formula C17H15Cl2I and a molecular weight of 417.12 g/mol. Its IUPAC name is 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID103210512
Molecular FormulaC17H15Cl2I
Molecular Weight417.12 g/mol
Exact Mass415.96
IUPAC Name6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESClc1cc(C(Cl)c2ccc3c(c2)CCCC3)ccc1I
InChIInChI=1S/C17H15Cl2I/c18-15-10-14(7-8-16(15)20)17(19)13-6-5-11-3-1-2-4-12(11)9-13/h5-10,17H,1-4H2
InChIKeyIAUKKYVBJMFMQO-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.12
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-[chloro-(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63430631
6-[chloro-(3-chloro-4-iodophenyl)methyl]-3,4-dihydro-2H-chromene
CID 103210760
6-[chloro-(4-propan-2-ylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63431080
2-chloro-4-[chloro-(4-chlorophenyl)methyl]-1-iodobenzene
CID 103210535
6-[chloro-(2,6-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63431220
2-chloro-4-[chloro-(4-propan-2-ylphenyl)methyl]-1-iodobenzene
CID 103210747
5-[(4-bromophenyl)-chloromethyl]-2,3-dihydro-1H-indene
CID 63429122
3-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]furan
CID 63431176
5-[chloro-(3,5-difluorophenyl)methyl]-2,3-dihydro-1H-indene
CID 55198708
5-[chloro(2,3-dihydro-1H-inden-5-yl)methyl]-2,3-dihydro-1-benzofuran
CID 63430140
2-bromo-4-[chloro(5,6,7,8-tetrahydronaphthalen-2-yl)methyl]thiophene
CID 114021592
5-[chloro-[4-(2-methylpropyl)phenyl]methyl]-2,3-dihydro-1H-indene
CID 63430886

Frequently Asked Questions

What is the IUPAC name of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 103210512) is 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene is Clc1cc(C(Cl)c2ccc3c(c2)CCCC3)ccc1I.
What is the InChIKey of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IAUKKYVBJMFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2I/c18-15-10-14(7-8-16(15)20)17(19)13-6-5-11-3-1-2-4-12(11)9-13/h5-10,17H,1-4H2.
What are the key properties of 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 417.12 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro-(3-chloro-4-iodophenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 103210512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).